# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23930266-068c-4a88-808c-1728e966415a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Y2P4O13 / C222_1 (20) / materials id 30321](https://mdr.nims.go.jp/datasets/41a7dc3d-4c0c-42de-b370-1dd31f2273dd)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.513797970000000,    -8.680340725000001,     0.000000000000000 ] # a  - [     3.513797970000000,     8.680340725000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.572887180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.484471420000000,  0.027116000000000,  0.107021480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.027116000000000,  0.484471420000000,  0.892978520000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.515528580000000,  0.972884000000000,  0.607021480000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.972884000000000,  0.515528580000000,  0.392978520000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.226634740000000,  0.930192620000000,  0.901843290000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.930192620000000,  0.226634740000000,  0.098156710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.773365260000000,  0.069807380000000,  0.401843290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.069807380000000,  0.773365260000000,  0.598156710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.580389060000000,  0.264881580000000,  0.881762350000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.264881580000000,  0.580389060000000,  0.118237650000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.419610940000000,  0.735118420000000,  0.381762350000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.735118420000000,  0.419610940000000,  0.618237650000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.088560040000000,  0.911439960000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.911439960000000,  0.088560040000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.786265780000000,  0.618089840000000,  0.393241890000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.618089840000000,  0.786265780000000,  0.606758110000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.213734220000000,  0.381910160000000,  0.893241890000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.381910160000000,  0.213734220000000,  0.106758110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.743169600000000,  0.785379140000000,  0.201988240000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.785379140000000,  0.743169600000000,  0.798011760000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.256830400000000,  0.214620860000000,  0.701988240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.214620860000000,  0.256830400000000,  0.298011760000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.825321720000000,  0.593535780000000,  0.100967140000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.593535780000000,  0.825321720000000,  0.899032860000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.174678280000000,  0.406464220000000,  0.600967140000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.406464220000000,  0.174678280000000,  0.399032860000000 ]    mass: 15.999400  - symbol: P  # 27    coordinates: [  0.419460240000000,  0.099859740000000,  0.000787830000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.099859740000000,  0.419460240000000,  0.999212170000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.580539760000000,  0.900140260000000,  0.500787830000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.900140260000000,  0.580539760000000,  0.499212170000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.278444820000000,  0.151065940000000,  0.274763970000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.151065940000000,  0.278444820000000,  0.725236030000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.721555180000000,  0.848934060000000,  0.774763970000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.848934060000000,  0.721555180000000,  0.225236030000000 ]    mass: 30.973762  - symbol: Y  # 35    coordinates: [  0.896787960000000,  0.603832780000000,  0.852011910000000 ]    mass: 88.905850  - symbol: Y  # 36    coordinates: [  0.603832780000000,  0.896787960000000,  0.147988090000000 ]    mass: 88.905850  - symbol: Y  # 37    coordinates: [  0.103212040000000,  0.396167220000000,  0.352011910000000 ]    mass: 88.905850  - symbol: Y  # 38    coordinates: [  0.396167220000000,  0.103212040000000,  0.647988090000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.142296171911102,    -0.057601425547728,     0.000000000000000 ] # a*  - [     0.142296171911102,     0.057601425547728,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116646816761212 ] # c*unit_cell:  lattice:  - [     7.027595940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.360681450000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.572887180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.755793710000000,  0.271322290000000,  0.107021480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.255793710000000,  0.228677710000000,  0.892978520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.744206290000000,  0.228677710000000,  0.607021480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.244206290000000,  0.271322290000000,  0.392978520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.578413680000000,  0.351778940000000,  0.901843290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.078413680000000,  0.148221060000000,  0.098156710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.921586320000000,  0.148221060000000,  0.401843290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.421586320000000,  0.351778940000000,  0.598156710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.922635320000000,  0.342246260000000,  0.881762350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.422635320000000,  0.157753740000000,  0.118237650000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.577364680000000,  0.157753740000000,  0.381762350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.077364680000000,  0.342246260000000,  0.618237650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.411439960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.088560040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.202177810000000,  0.415912030000000,  0.393241890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.702177810000000,  0.084087970000000,  0.606758110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.297822190000000,  0.084087970000000,  0.893241890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.797822190000000,  0.415912030000000,  0.106758110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.764274370000000,  0.021104770000000,  0.201988240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.264274370000000,  0.478895230000000,  0.798011760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.735725630000000,  0.478895230000000,  0.701988240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.235725630000000,  0.021104770000000,  0.298011760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.209428750000000,  0.384107030000000,  0.100967140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.709428750000000,  0.115892970000000,  0.899032860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.290571250000000,  0.115892970000000,  0.600967140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.790571250000000,  0.384107030000000,  0.399032860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.255793710000000,  0.771322290000000,  0.107021480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.755793710000000,  0.728677710000000,  0.892978520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 29    coordinates: [  0.244206290000000,  0.728677710000000,  0.607021480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 30    coordinates: [  0.744206290000000,  0.771322290000000,  0.392978520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 31    coordinates: [  0.078413680000000,  0.851778940000000,  0.901843290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.578413680000000,  0.648221060000000,  0.098156710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 33    coordinates: [  0.421586320000000,  0.648221060000000,  0.401843290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 34    coordinates: [  0.921586320000000,  0.851778940000000,  0.598156710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 35    coordinates: [  0.422635320000000,  0.842246260000000,  0.881762350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.922635320000000,  0.657753740000000,  0.118237650000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.077364680000000,  0.657753740000000,  0.381762350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 38    coordinates: [  0.577364680000000,  0.842246260000000,  0.618237650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.911439960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.588560040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 41    coordinates: [  0.702177810000000,  0.915912030000000,  0.393241890000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 42    coordinates: [  0.202177810000000,  0.584087970000000,  0.606758110000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 43    coordinates: [  0.797822190000000,  0.584087970000000,  0.893241890000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.297822190000000,  0.915912030000000,  0.106758110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 45    coordinates: [  0.264274370000000,  0.521104770000000,  0.201988240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 46    coordinates: [  0.764274370000000,  0.978895230000000,  0.798011760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 47    coordinates: [  0.235725630000000,  0.978895230000000,  0.701988240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.735725630000000,  0.521104770000000,  0.298011760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 49    coordinates: [  0.709428750000000,  0.884107030000000,  0.100967140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 50    coordinates: [  0.209428750000000,  0.615892970000000,  0.899032860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 51    coordinates: [  0.790571250000000,  0.615892970000000,  0.600967140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.290571250000000,  0.884107030000000,  0.399032860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: P  # 53    coordinates: [  0.759659990000000,  0.340199750000000,  0.000787830000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.259659990000000,  0.159800250000000,  0.999212170000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 55    coordinates: [  0.740340010000000,  0.159800250000000,  0.500787830000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.240340010000000,  0.340199750000000,  0.499212170000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.714755380000000,  0.436310560000000,  0.274763970000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.214755380000000,  0.063689440000000,  0.725236030000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.785244620000000,  0.063689440000000,  0.774763970000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.285244620000000,  0.436310560000000,  0.225236030000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.259659990000000,  0.840199750000000,  0.000787830000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 62    coordinates: [  0.759659990000000,  0.659800250000000,  0.999212170000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 63    coordinates: [  0.240340010000000,  0.659800250000000,  0.500787830000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 64    coordinates: [  0.740340010000000,  0.840199750000000,  0.499212170000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 65    coordinates: [  0.214755380000000,  0.936310560000000,  0.274763970000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 66    coordinates: [  0.714755380000000,  0.563689440000000,  0.725236030000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 67    coordinates: [  0.285244620000000,  0.563689440000000,  0.774763970000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 68    coordinates: [  0.785244620000000,  0.936310560000000,  0.225236030000000 ]    mass: 30.973762    reduced_to: 60  - symbol: Y  # 69    coordinates: [  0.250310370000000,  0.353522410000000,  0.852011910000000 ]    mass: 88.905850    reduced_to: 69  - symbol: Y  # 70    coordinates: [  0.750310370000000,  0.146477590000000,  0.147988090000000 ]    mass: 88.905850    reduced_to: 70  - symbol: Y  # 71    coordinates: [  0.249689630000000,  0.146477590000000,  0.352011910000000 ]    mass: 88.905850    reduced_to: 71  - symbol: Y  # 72    coordinates: [  0.749689630000000,  0.353522410000000,  0.647988090000000 ]    mass: 88.905850    reduced_to: 72  - symbol: Y  # 73    coordinates: [  0.750310370000000,  0.853522410000000,  0.852011910000000 ]    mass: 88.905850    reduced_to: 69  - symbol: Y  # 74    coordinates: [  0.250310370000000,  0.646477590000000,  0.147988090000000 ]    mass: 88.905850    reduced_to: 70  - symbol: Y  # 75    coordinates: [  0.749689630000000,  0.646477590000000,  0.352011910000000 ]    mass: 88.905850    reduced_to: 71  - symbol: Y  # 76    coordinates: [  0.249689630000000,  0.853522410000000,  0.647988090000000 ]    mass: 88.905850    reduced_to: 72supercell:  lattice:  - [     7.027595940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.360681450000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.572887180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.755793710000000,  0.271322290000000,  0.107021480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.255793710000000,  0.228677710000000,  0.892978520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.744206290000000,  0.228677710000000,  0.607021480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.244206290000000,  0.271322290000000,  0.392978520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.578413680000000,  0.351778940000000,  0.901843290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.078413680000000,  0.148221060000000,  0.098156710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.921586320000000,  0.148221060000000,  0.401843290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.421586320000000,  0.351778940000000,  0.598156710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.922635320000000,  0.342246260000000,  0.881762350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.422635320000000,  0.157753740000000,  0.118237650000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.577364680000000,  0.157753740000000,  0.381762350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.077364680000000,  0.342246260000000,  0.618237650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.411439960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.088560040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - 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